SCHEMBL5451867

SCHEMBL5451867

CCCNc1ncc(-c2ccncc2)c(-c2cccc(F)c2)n1

nearest known ligand 0.48

Predicted protein targets (top 15)

geneUniProtsupporting neighboursconfidence
ADORA1 P30542 9/20 0.48
ADORA2A P29274 4/20 0.48
ADORA3 P0DMS8 2/20 0.48
ADORA2B P29275 2/20 0.48
LIMK1 P53667 3/20 0.43
SLC22A12 Q96S37 1/20 0.42
PTGS2 P35354 1/20 0.41
MAPK13 O15264 2/20 0.40
MAPK12 P53778 2/20 0.40
MAPK11 Q15759 2/20 0.40
MAPK14 Q16539 2/20 0.40
RAF1 P04049 1/20 0.40
MERTK Q12866 1/20 0.40
LATS1 O95835 1/20 0.40
TP53 P04637 1/20 0.38

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL5448826 0.91 ADORA1 (0.53) ADORA1ADORA2AADORA3ADORA2BSLC22A12
SCHEMBL5451373 0.84 ADORA1 (0.53) ADORA1ADORA2AADORA3ADORA2BSLC22A12
SCHEMBL5450214 0.82 ADORA1 (0.61) ADORA1ADORA2AADORA3ADORA2BMAPK14
SCHEMBL5456365 0.81 ADORA1 (0.56) ADORA1ADORA2AADORA3ADORA2BSLC22A12
SCHEMBL5453900 0.81 ADORA1 (0.42) ADORA1ADORA2AADORA3ADORA2BSLC22A12
SCHEMBL5461691 0.80 ADORA1 (0.69) ADORA1ADORA2AADORA3ADORA2BSLC22A12
SCHEMBL5447954 0.80 SLC22A12 (0.59) ADORA1ADORA2AADORA3ADORA2BSLC22A12
SCHEMBL5449700 0.79 PTGS2 (0.54) ADORA1ADORA2AADORA3ADORA2BLIMK1
SCHEMBL5450282 0.79 WNT3A (0.45) ADORA1ADORA2AADORA3ADORA2BMAPK13
SCHEMBL7212196 0.78 MERTK (0.51) ADORA1PTGS2MAPK13MAPK12MAPK11

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 8 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-7189717-B2 Medicinal compositions promoting bowel movement EISAI CO., LTD. (JP) 2007-03-13 US disclosed
US-20070054876-A1 Pharmaceutical composition promoting defecation YASUDA MASAHIRO 2007-03-08 US disclosed
US-20060270674-A1 Pharmaceutical composition promoting defecation YASUDA MASAHIRO 2006-11-30 US disclosed
EP-1510222-A2 Medicinal compositions promoting bowel movement Eisai Co. Ltd. (JP) 2005-03-02 EP disclosed
US-20040259865-A1 Pyrimidone compounds and pharmaceutical compositions containing the same EISAI R&D MANAGEMENT CO., LTD. (JP) 2004-12-23 US disclosed
EP-1283056-B1 MEDICINAL COMPOSITIONS PROMOTING BOWEL MOVEMENT EISAI CO LTD (JP) 2004-12-15 EP disclosed
US-20030171383-A1 Medicinal compositions promoting bowel movement EISAI R&D MANAGEMENT CO., LTD. (JP) 2003-09-11 US disclosed
EP-1283056-A1 MEDICINAL COMPOSITIONS PROMOTING BOWEL MOVEMENT Eisai Co., Ltd. (JP) 2003-02-12 EP disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20070054876-A1 Pharmaceutical composition promoting defecation ADORA2B, ADORA2A, ADORA1 ADORA1 3/4885ADORA2A 2/4885ADORA3 4/4885
US-20040259865-A1 Pyrimidone compounds and pharmaceutical compositions containing the same ADORA2A, ADORA1, ADORA3 ADORA1 2/4885ADORA2A 1/4885ADORA3 3/4885
US-20060270674-A1 Pharmaceutical composition promoting defecation ADORA2B, ADORA2A, ADORA1 ADORA1 3/4885ADORA2A 2/4885ADORA3 4/4885
US-20030171383-A1 Medicinal compositions promoting bowel movement ADORA2A, ADORA3, ADORA2B ADORA1 4/4885ADORA2A 1/4885ADORA3 2/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.